PubChemLite - Coenzyme q4 (C29H42O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+

InChIKey

XGCJRRDNIMSYNC-INVBOZNNSA-N

Compound name

2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.31560	213.8
[M+Na]+	477.29754	217.2
[M-H]-	453.30104	215.6
[M+NH4]+	472.34214	223.5
[M+K]+	493.27148	211.7
[M+H-H2O]+	437.30558	206.6
[M+HCOO]-	499.30652	228.3
[M+CH3COO]-	513.32217	241.4
[M+Na-2H]-	475.28299	203.2
[M]+	454.30777	220.4
[M]-	454.30887	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.31560

213.8

[M+Na]+

477.29754

217.2

[M-H]-

453.30104

215.6

[M+NH4]+

472.34214

223.5

[M+K]+

493.27148

211.7

[M+H-H2O]+

437.30558

206.6

[M+HCOO]-

499.30652

228.3

[M+CH3COO]-

513.32217

241.4

[M+Na-2H]-

475.28299

203.2

[M]+

454.30777

220.4

[M]-

454.30887

220.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Coenzyme q4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe